CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188448 (2530428)

Formula C₃₀H₂₇ClN₄O₄

MW 543.02

InChIKey ZEOPHNFIAWIHEQ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 3.4148

PSA 95.1

MR 153.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.07266

PM7_Total_Energy_ev -6240.97518

PM7_Electronic_Energy_ev -63922.38536

PM7_Dipole_Debye 8.88887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 467.2

PM7_COSMO_Volue_cubic_ang 650.63

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.7293944058976582

OPENEYE_Name ~{N}-[4-chloro-1-methyl-2,6-dioxo-3-[3-[3-[(2-oxo-1-pyridyl)methyl]phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(p-tolyl)propanamide

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3cccc(c3)Cn4ccccc4=O

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)Cn2ccccc2=O)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C30H27ClN4O4/c1-21-11-13-22(14-12-21)15-16-25(36)32-27-28(31)35(30(39)33(2)29(27)38)18-6-9-23-7-5-8-24(19-23)20-34-17-4-3-10-26(34)37/h3-5,7-8,10-14,17,19H,15-16,18,20H2,1-2H3,(H,32,36)/f/h32H

InChI_3D 1S/C30H27ClN4O4/c1-21-11-13-22(14-12-21)15-16-25(36)32-27-28(31)35(30(39)33(2)29(27)38)18-6-9-23-7-5-8-24(19-23)20-34-17-4-3-10-26(34)37/h3-5,7-8,10-14,17,19H,15-16,18,20H2,1-2H3,(H,32,36)

AuxInfo 1/1/N:25,26,15,17,3,2,4,5,1,16,6,7,8,9,28,30,18,27,10,29,12,13,11,14,24,21,19,20,22,23,39,34,33,31,32,38,35,36,37/E:(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;;s1s4d10;s6d7;s8d9;d5s10;;d15;s15;d17;;d19;s16;s19;;;s12;;s2;s13;s14;s24s28;s18s21s29;s20s23s27;s22s23s26;s19s24;d21;d22;d23;d24;s20;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:-1.7328,6.0246,0;-2.5981,6.5258,0;.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-5.2009,15.05,0;-6.9359,15.0501,0;-5.2009,14.0448,0;-6.9359,14.0449,0;-.8675,4.5181,0;-.8675,5.5233,0;-6.0683,15.5475,0;-6.0685,13.5371,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-5.2028,9.0371,0;-4.333,8.5333,0;-.8675,1.5027,0;-6.0681,8.536,0;-5.2026,7.0322,0;-6.0687,10.5371,0;-6.0683,16.5475,0;-6.9398,7.0384,0;-3.4634,7.0271,0;-6.0685,12.5371,0;0,3.0104,0;-6.0686,11.5371,0;0,2.0104,0;-4.3287,7.5283,0;-6.0723,7.536,0;-5.2027,10.0371,0;-1.735,2.0001,0;-6.9334,9.0372,0;-5.207,6.0322,0;-6.9347,10.0372,0;-3.4677,9.0345,0;1.3002,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-4.7682,15.3006,0;-7.3685,15.3008,0;-4.7672,13.796,0;-7.3697,13.7962,0;-1.3012,4.2694,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-6.5683,16.5476,0;-5.5683,16.5475,0;-6.0682,17.0475,0;-6.691,6.6047,0;-7.1885,7.4721,0;-7.3735,6.7897,0;-3.714,6.5944,0;-3.2128,7.4597,0;-5.5685,12.5371,0;-6.5685,12.5372,0;.5,3.0104,0;-.5,3.0104,0;-6.5686,11.5372,0;-5.5686,11.5371,0;-4.7697,10.2871,0;

Duplicates CHEMBL5188448

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188448.sdf

Formula	C₃₀H₂₇ClN₄O₄
MW	543.02
InChIKey	ZEOPHNFIAWIHEQ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	3.4148
PSA	95.1
MR	153.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.07266
PM7_Total_Energy_ev	-6240.97518
PM7_Electronic_Energy_ev	-63922.38536
PM7_Dipole_Debye	8.88887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	467.2
PM7_COSMO_Volue_cubic_ang	650.63
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.7293944058976582
OPENEYE_Name	~{N}-[4-chloro-1-methyl-2,6-dioxo-3-[3-[3-[(2-oxo-1-pyridyl)methyl]phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3cccc(c3)Cn4ccccc4=O
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)Cn2ccccc2=O)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C30H27ClN4O4/c1-21-11-13-22(14-12-21)15-16-25(36)32-27-28(31)35(30(39)33(2)29(27)38)18-6-9-23-7-5-8-24(19-23)20-34-17-4-3-10-26(34)37/h3-5,7-8,10-14,17,19H,15-16,18,20H2,1-2H3,(H,32,36)/f/h32H
InChI_3D	1S/C30H27ClN4O4/c1-21-11-13-22(14-12-21)15-16-25(36)32-27-28(31)35(30(39)33(2)29(27)38)18-6-9-23-7-5-8-24(19-23)20-34-17-4-3-10-26(34)37/h3-5,7-8,10-14,17,19H,15-16,18,20H2,1-2H3,(H,32,36)
AuxInfo	1/1/N:25,26,15,17,3,2,4,5,1,16,6,7,8,9,28,30,18,27,10,29,12,13,11,14,24,21,19,20,22,23,39,34,33,31,32,38,35,36,37/E:(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;;s1s4d10;s6d7;s8d9;d5s10;;d15;s15;d17;;d19;s16;s19;;;s12;;s2;s13;s14;s24s28;s18s21s29;s20s23s27;s22s23s26;s19s24;d21;d22;d23;d24;s20;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:-1.7328,6.0246,0;-2.5981,6.5258,0;.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-5.2009,15.05,0;-6.9359,15.0501,0;-5.2009,14.0448,0;-6.9359,14.0449,0;-.8675,4.5181,0;-.8675,5.5233,0;-6.0683,15.5475,0;-6.0685,13.5371,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-5.2028,9.0371,0;-4.333,8.5333,0;-.8675,1.5027,0;-6.0681,8.536,0;-5.2026,7.0322,0;-6.0687,10.5371,0;-6.0683,16.5475,0;-6.9398,7.0384,0;-3.4634,7.0271,0;-6.0685,12.5371,0;0,3.0104,0;-6.0686,11.5371,0;0,2.0104,0;-4.3287,7.5283,0;-6.0723,7.536,0;-5.2027,10.0371,0;-1.735,2.0001,0;-6.9334,9.0372,0;-5.207,6.0322,0;-6.9347,10.0372,0;-3.4677,9.0345,0;1.3002,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-4.7682,15.3006,0;-7.3685,15.3008,0;-4.7672,13.796,0;-7.3697,13.7962,0;-1.3012,4.2694,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-6.5683,16.5476,0;-5.5683,16.5475,0;-6.0682,17.0475,0;-6.691,6.6047,0;-7.1885,7.4721,0;-7.3735,6.7897,0;-3.714,6.5944,0;-3.2128,7.4597,0;-5.5685,12.5371,0;-6.5685,12.5372,0;.5,3.0104,0;-.5,3.0104,0;-6.5686,11.5372,0;-5.5686,11.5371,0;-4.7697,10.2871,0;
Duplicates	CHEMBL5188448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188448.sdf